Commits

Commits on Aug 30, 2024

Merge pull request #89 from dwhswenson/cv-mode
dwhswenson
authored
2cdd6aa
Copy full SHA for 2cdd6aa
CV Mode from CLI
Show description for 63034a1
dwhswenson
committed
63034a1
Copy full SHA for 63034a1
Merge pull request #88 from dwhswenson/cmd-bootstrap-init
Show description for 02b3374
dwhswenson
authored
02b3374
Copy full SHA for 02b3374
Remove MULTI_INIT_SNAP
dwhswenson
committed
8352adc
Copy full SHA for 8352adc

Commits on Aug 27, 2024

better tests for the bootstrapping init
dwhswenson
committed
6d29361
Copy full SHA for 6d29361

Commits on Aug 26, 2024

Merge branch 'main' into cmd-bootstrap-init
dwhswenson
committed
b18f499
Copy full SHA for b18f499
Merge pull request #87 from dwhswenson/more-flexible-init-conds
Show description for 6f0e2d6
dwhswenson
authored
6f0e2d6
Copy full SHA for 6f0e2d6
Merge pull request #81 from dwhswenson/load_trajectory
Show description for f17eebb
dwhswenson
authored
f17eebb
Copy full SHA for f17eebb

Commits on Aug 25, 2024

Start to tests for bootstrap init
dwhswenson
committed
e773c70
Copy full SHA for e773c70
add some test coverage
dwhswenson
committed
ff15749
Copy full SHA for ff15749
Cleanup after switching init conds behavior
dwhswenson
committed
06db15a
Copy full SHA for 06db15a
Convert output of INIT_CONDS parameter to trajs
dwhswenson
committed
d1c7539
Copy full SHA for d1c7539
Merge branch 'main' into cmd-bootstrap-init
dwhswenson
committed
c1030a0
Copy full SHA for c1030a0
skip tests if OpenMM/MDTraj not installed
dwhswenson
committed
9772eef
Copy full SHA for 9772eef
remove test planning comment
dwhswenson
committed
b5cb4a4
Copy full SHA for b5cb4a4
Add tests for load_trajectory
dwhswenson
committed
128301d
Copy full SHA for 128301d

Commits on Aug 24, 2024

Merge pull request #86 from dwhswenson/tis-compiling
Show description for de53902
dwhswenson
authored
de53902
Copy full SHA for de53902

Commits on Aug 22, 2024

Update paths_cli/compiling/networks.py
Show description for e3bd443

dwhswenson
and
sroet
authored
e3bd443
Copy full SHA for e3bd443
updates following code review
dwhswenson
committed
a3e95c3
Copy full SHA for a3e95c3
some reorg on bootstrap-init
dwhswenson
committed
5b2fb2a
Copy full SHA for 5b2fb2a
run load_trajectory from module
dwhswenson
committed
b61f831
Copy full SHA for b61f831
draft of bootstrapping command
dwhswenson
committed
9af1445
Copy full SHA for 9af1445
cleanup for TIS compiling
dwhswenson
committed
0efe35c
Copy full SHA for 0efe35c
Use InterfaceSet._reset before interface set tests
dwhswenson
committed
fba6fd5
Copy full SHA for fba6fd5

Commits on Aug 21, 2024

Merge branch 'main' of github.com:openpathsampling/openpathsampling-cli into tis-compiling
dwhswenson
committed
7016000
Copy full SHA for 7016000
some cleanup for load_trajectory
dwhswenson
committed
41b79f4
Copy full SHA for 41b79f4

Commits on Aug 9, 2024

Merge pull request #85 from dwhswenson/add-numpy
dwhswenson
authored
e996e00
Copy full SHA for e996e00
Add numpy as req in setup.cfg
Show description for 76a0be1
dwhswenson
committed
76a0be1
Copy full SHA for 76a0be1
Merge pull request #84 from dwhswenson/bump-0.3.2.dev0
Show description for 966a4d6
dwhswenson
authored
966a4d6
Copy full SHA for 966a4d6
Bump 0.3.2.dev0
dwhswenson
committed
dfde663
Copy full SHA for dfde663

Commits on Aug 8, 2024

Release 0.3.1
dwhswenson
committed
638fbc3
Copy full SHA for 638fbc3
Merge pull request #82 from dwhswenson/add-compat-init
Show description for ded84ad
dwhswenson
authored
ded84ad
Copy full SHA for ded84ad
Add compat/__init__.py
Show description for b653f4c
dwhswenson
committed
b653f4c
Copy full SHA for b653f4c

Commits on Jul 13, 2024

improve CLI for TIS networks
dwhswenson
committed
6ac1b0a
Copy full SHA for 6ac1b0a

Commits on Jul 6, 2024

fix up load trajectory so it works
dwhswenson
committed
2df9112
Copy full SHA for 2df9112